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	hartrees
Energy at 0K	-2442.161463
Energy at 298.15K	-2442.163441
HF Energy	-2442.161463
Nuclear repulsion energy	99.621711

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3152	3047	5.40
2	A'	3064	2962	18.03
3	A'	2401	2321	23.91
4	A'	1483	1434	6.61
5	A'	1315	1271	10.48
6	A'	1003	969	14.74
7	A'	711	688	0.19
8	A'	578	559	0.02
9	A"	3160	3054	4.16
10	A"	1472	1423	4.25
11	A"	916	885	7.18
12	A"	194	188	4.03

Atom	x (Å)	y (Å)	z (Å)
Se1	-0.032	-0.424	0.000
C2	-0.032	1.549	0.000
H3	1.434	-0.562	0.000
H4	-1.077	1.845	0.000
H5	0.453	1.926	0.894
H6	0.453	1.926	-0.894

	Se1	C2	H3	H4	H5	H6
Se1		1.9728	1.4721	2.4984	2.5612	2.5612
C2	1.9728		2.5693	1.0867	1.0851	1.0851
H3	1.4721	2.5693		3.4781	2.8197	2.8197
H4	2.4984	1.0867	3.4781		1.7744	1.7744
H5	2.5612	1.0851	2.8197	1.7744		1.7886
H6	2.5612	1.0851	2.8197	1.7744	1.7886

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	H4	105.824	Se1	C2	H5	110.365
Se1	C2	H6	110.365	C2	Se1	H3	95.353
H4	C2	H5	109.575	H4	C2	H6	109.575
H5	C2	H6	111.003

All results from a given calculation for CH₃SeH (Methane selenol)

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	Se	-0.061
2	C	-0.325
3	H	0.037
4	H	0.112
5	H	0.119
6	H	0.119

	x	y	z	Total
	0.475	1.322	0.000	1.405
CHELPG
AIM
ESP

	x	y	z
x	5.359	-0.233	-0.005
y	-0.233	6.918	0.001
z	-0.005	0.001	4.477

<r²>	53.099
(<r²>)^1/2	7.287

All results from a given calculation for CH3SeH (Methane selenol)

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

All results from a given calculation for CH₃SeH (Methane selenol)